# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.

"""Test logfiles with vibration output in cclib"""

import os
import unittest

from skip import skipForParser


__filedir__ = os.path.realpath(os.path.dirname(__file__))


class GenericIRTest(unittest.TestCase):
    """Generic vibrational frequency unittest"""

    # Unit tests should normally give this value for the largest IR intensity.
    max_IR_intensity = 100

    def setUp(self):
        """Initialize the number of vibrational frequencies on a per molecule basis"""
        self.numvib = 3*len(self.data.atomnos) - 6

    def testvibdisps(self):
        """Are the dimensions of vibdisps consistent with numvib x N x 3"""
        self.assertEqual(len(self.data.vibfreqs), self.numvib)
        self.assertEqual(self.data.vibdisps.shape,
                         (self.numvib, len(self.data.atomnos), 3))

    def testlengths(self):
        """Are the lengths of vibfreqs and vibirs (and if present, vibsyms) correct?"""
        self.assertEqual(len(self.data.vibfreqs), self.numvib)
        if hasattr(self.data, 'vibirs'):
            self.assertEqual(len(self.data.vibirs), self.numvib)
        if hasattr(self.data, 'vibsyms'):
            self.assertEqual(len(self.data.vibsyms), self.numvib)

    def testfreqval(self):
        """Is the highest freq value 3630 +/- 200 cm-1?"""
        self.assertAlmostEqual(max(self.data.vibfreqs), 3630, delta=200)

    @skipForParser('Psi4', 'Psi cannot print IR intensities')
    def testirintens(self):
        """Is the maximum IR intensity 100 +/- 10 km mol-1?"""
        self.assertAlmostEqual(max(self.data.vibirs), self.max_IR_intensity, delta=10)


class FireflyIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    max_IR_intensity = 135


class GaussianIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    def testvibsyms(self):
        """Is the length of vibsyms correct?"""
        self.assertEqual(len(self.data.vibsyms), self.numvib)


class JaguarIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    def testvibsyms(self):
        """Is the length of vibsyms correct?"""
        self.assertEqual(len(self.data.vibsyms), self.numvib)


class MolcasIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    max_IR_intensity = 65

    entropy_places = 3
    enthalpy_places = 3
    freeenergy_places = 3

    def testtemperature(self):
        """Is the temperature 298.15 K?"""
        self.assertAlmostEqual(298.15, self.data.temperature)

    def testpressure(self):
        """Is the pressure 1 atm?"""
        self.assertAlmostEqual(1, self.data.pressure)

    def testentropy(self):
         """Is the entropy reasonable"""
         self.assertAlmostEqual(0.13403144, self.data.entropy, self.entropy_places)

    def testenthalpy(self):
         """Is the enthalpy reasonable"""
         self.assertAlmostEqual(-382.11385, self.data.enthalpy, self.enthalpy_places)

    def testfreeenergy(self):
         """Is the freeenergy reasonable"""
         self.assertAlmostEqual(-382.153812, self.data.freeenergy, self.freeenergy_places)


class OrcaIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    # ORCA has a bug in the intensities for version < 4.0
    max_IR_intensity = 215

    enthalpy_places = 3
    entropy_places = 3
    freeenergy_places = 3

    def testtemperature(self):
        """Is the temperature 298.15 K?"""
        self.assertAlmostEqual(298.15, self.data.temperature)

    def testpressure(self):
        """Is the pressure 1 atm?"""
        self.assertAlmostEqual(1, self.data.pressure)

    def testenthalpy(self):
         """Is the enthalpy reasonable"""
         self.assertAlmostEqual(-381.85224835, self.data.enthalpy, self.enthalpy_places)

    def testentropy(self):
         """Is the entropy reasonable"""
         self.assertAlmostEqual(0.03601749, self.data.entropy, self.entropy_places)

    def testfreeenergy(self):
         """Is the freeenergy reasonable"""
         self.assertAlmostEqual(-381.88826585, self.data.freeenergy, self.freeenergy_places)


class QChemIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""

    def testtemperature(self):
        """Is the temperature 298.15 K?"""
        self.assertEqual(298.15, self.data.temperature)

    # def testenthalpy(self):
    #     """Is the enthalpy ..."""
    #     self.assertInside(self.data.enthalpy, )

    # def testentropy(self):
    #     """Is the entropy ..."""
    #     self.assertInside(self.data.entropy, )

    # def testfreeenergy(self):
    #     """Is the free energy ..."""
    #     self.assertInside(self.data.freeenergy, )

    # Molecular mass of DVB in mD.
    molecularmass = 130078.25

    def testatommasses(self):
        """Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)?"""
        mm = 1000*sum(self.data.atommasses)
        self.assertAlmostEqual(mm, 130078.25, delta=0.1, msg = "Molecule mass: %f not 130078 +- 0.1mD" % mm)

    def testhessian(self):
        """Do the frequencies from the Hessian match the printed frequencies?"""


class GamessIRTest(GenericIRTest):
    """Customized vibrational frequency unittest"""
    # Molecular mass of DVB in mD.
    molecularmass = 130078.25

    def testatommasses(self):
        """Do the atom masses sum up to the molecular mass (130078.25+-0.1mD)?"""
        mm = 1000*sum(self.data.atommasses)
        self.assertAlmostEqual(mm, 130078.25, delta=0.1, msg = "Molecule mass: %f not 130078 +- 0.1mD" % mm)


class GenericIRimgTest(unittest.TestCase):
    """Generic imaginary vibrational frequency unittest"""

    def setUp(self):
        """Initialize the number of vibrational frequencies on a per molecule basis"""
        self.numvib = 3*len(self.data.atomnos) - 6

    def testvibdisps(self):
        """Are the dimensions of vibdisps consistent with numvib x N x 3"""
        self.assertEqual(self.data.vibdisps.shape,
                         (self.numvib, len(self.data.atomnos), 3))

    def testlengths(self):
        """Are the lengths of vibfreqs and vibirs correct?"""
        self.assertEqual(len(self.data.vibfreqs), self.numvib)
        self.assertEqual(len(self.data.vibirs), self.numvib)

    def testfreqval(self):
        """Is the lowest freq value negative?"""
        self.assertTrue(self.data.vibfreqs[0] < 0)

##    def testmaxvibdisps(self):
##        """What is the maximum value of displacement for a H vs a C?"""
##        Cvibdisps = compress(self.data.atomnos==6, self.data.vibdisps, 1)
##        Hvibdisps = compress(self.data.atomnos==1, self.data.vibdisps, 1)
##        self.assertEqual(max(abs(Cvibdisps).flat), 1.0)


class GenericRamanTest(unittest.TestCase):
    """Generic Raman unittest"""

    # This value is in amu.
    max_raman_intensity = 575

    def setUp(self):
        """Initialize the number of vibrational frequencies on a per molecule basis"""
        self.numvib = 3*len(self.data.atomnos) - 6

    def testlengths(self):
        """Is the length of vibramans correct?"""
        self.assertEqual(len(self.data.vibramans), self.numvib)

    # The tolerance for this number has been increased, since ORCA
    # failed to make it inside +/-5, but it would be nice in the future
    # to determine is it's not too much work whether this is due to
    # algorithmic differences, or to differences in the input basis set
    # or coordinates. The first would be OK, but in the second case the
    # unit test jobs should be made more comparable. With cclib, we first
    # of all want to succeed in parsing, but would also like to remain
    # as comparable between programs as possible (for these tests).
    # Note also that this value is adjusted for Gaussian and DALTON - why?
    def testramanintens(self):
        """Is the maximum Raman intensity correct?"""
        self.assertAlmostEqual(max(self.data.vibramans), self.max_raman_intensity, delta=8)

        # We used to test this, but it seems to vary wildly between
        # programs... perhaps we could use it if we knew why...
        #self.assertInside(self.data.vibramans[1], 2.6872, 0.0001)

    def testvibdisps(self):
        """Is the length and value of vibdisps correct?"""
        assert hasattr(self.data, "vibdisps")
        assert len(self.data.vibdisps) == 54


class DALTONRamanTest(GenericRamanTest):
    """Customized Raman unittest"""

    max_raman_intensity = 745


class GaussianRamanTest(GenericRamanTest):
    """Customized Raman unittest"""

    max_raman_intensity = 1066


class OrcaRamanTest(GenericRamanTest):
    """Customized Raman unittest"""

    max_raman_intensity = 1048


class QChemRamanTest(GenericRamanTest):
    """Customized Raman unittest"""

    max_raman_intensity = 588


if __name__=="__main__":

    import sys
    sys.path.insert(1, os.path.join(__filedir__, ".."))

    from test_data import DataSuite
    suite = DataSuite(['vib'])
    suite.testall()